N,N-dimethyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 779086
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)CCc1n[nH]c2c1CCCC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N6O2/c1-24(2)19(27)18-13-11-25(10-9-16(13)22-23-18)17(26)8-7-15-12-5-3-4-6-14(12)20-21-15/h3-11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: JUUPANPCHOJSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5339065
• LogD (pH = 7.4): 0.53359336
• Log P: 0.53410816
• 摩尔折射率: 104.4568 cm^3
• 极化性: 38.11533 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.99
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4